3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase ID: 573595
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C17H20N4O4S/c1-12-6-8-21(9-7-12)26(23,24)15-5-3-4-14(10-15)17(22)18-11-16-19-13(2)25-20-16/h3-6,10H,7-9,11H2,1-2H3,(H,18,22)
• InChIKey: LWOJNIPQJWZZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC Traditional name: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzamide
• Synonyms: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5974455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.230176
• LogD (pH = 7.4): 1.2301757
• Log P: 1.230176
• Molar Refractivity: 98.5511 cm^3
• Polarizability: 36.914986 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -3.24
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4